CID 45792588

1,4-thiazepane-1,1-dione hydrochloride

Structural Information

Molecular Formula
C5H11NO2S
SMILES
C1CNCCS(=O)(=O)C1
InChI
InChI=1S/C5H11NO2S/c7-9(8)4-1-2-6-3-5-9/h6H,1-5H2
InChIKey
MFLNNERJBPIKMN-UHFFFAOYSA-N
Compound name
1,4-thiazepane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

555
Patents

149.05106 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.05834 126.1
[M+Na]+ 172.04028 130.3
[M-H]- 148.04378 127.5
[M+NH4]+ 167.08488 145.5
[M+K]+ 188.01422 132.6
[M+H-H2O]+ 132.04832 120.7
[M+HCOO]- 194.04926 139.4
[M+CH3COO]- 208.06491 168.9
[M+Na-2H]- 170.02573 129.9
[M]+ 149.05051 119.4
[M]- 149.05161 119.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe